1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

C29H50ClN3O — CID 23141658

IUPAC1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H49N3O.ClH/c1-7-8-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-6)18-26(27)23-19-28(2,3)22-29(4,5)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H
InChIKeyMFXQBYPXVALCJR-UHFFFAOYSA-N
MW492.19 g/mol
LogP6.58
Rot. Bonds7

About 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (PubChem CID 23141658) has the molecular formula C29H50ClN3O and a molecular weight of 492.19 g/mol. Its IUPAC name is 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
PubChem CID23141658
Molecular FormulaC29H50ClN3O
Molecular Weight492.19 g/mol
Exact Mass491.36
IUPAC Name1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C29H49N3O.ClH/c1-7-8-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-6)18-26(27)23-19-28(2,3)22-29(4,5)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H
InChIKeyMFXQBYPXVALCJR-UHFFFAOYSA-N
XLogP6.58
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (CID 23141658) is 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCC(OC)C3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The InChIKey is MFXQBYPXVALCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O.ClH/c1-7-8-12-30-14-16-31(17-15-30)27-10-9-24(32-13-11-25(21-32)33-6)18-26(27)23-19-28(2,3)22-29(4,5)20-23;/h9-10,18,23,25H,7-8,11-17,19-22H2,1-6H3;1H.
What are the key properties of 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride has a molecular weight of 492.19 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).